Evidence map›Paper›PMID 41069255›Full record

ArticleJournal of computational chemistry2025

Choose Your Level Wisely: Assessing Density Functionals and Dispersion Corrections for Metal Carbonyl Compounds.

Vinícius Glitz, Vinícius Capriles Port, Ebbe Nordlander, Rosely Aparecida Peralta, Giovanni Finoto Caramori

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Journal of computational chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

1 citing paper in PubMed.

  1. Article
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

5 authors.

Vinícius GlitzDepartamento de Química, Universidade Federal de Santa Catarina, Florianópolis, Brazil.
Vinícius Capriles PortDepartamento de Química, Universidade Federal de Santa Catarina, Florianópolis, Brazil.
Ebbe NordlanderChemical Physics, Department of Chemistry, Lund University, Lund, Sweden.
Rosely Aparecida PeraltaDepartamento de Química, Universidade Federal de Santa Catarina, Florianópolis, Brazil.
Giovanni Finoto CaramoriDepartamento de Química, Universidade Federal de Santa Catarina, Florianópolis, Brazil.

Funding

Conselho Nacional de Desenvolvimento Científico e Tecnológico 140313/2025-7Conselho Nacional de Desenvolvimento Científico e Tecnológico 141118/2023-7Conselho Nacional de Desenvolvimento Científico e Tecnológico 310550/2023-8Conselho Nacional de Desenvolvimento Científico e Tecnológico 405109/2023-7Coordenação de Aperfeiçoamento de Pessoal de Nível Superior 001Swedish Foundation for International Cooperation in Research and Higher Education
6 · The paper itself

Abstract

Understanding the structure of metal-ligand complexes is essential for catalyst design, materials development, and biochemical modeling. Metal carbonyls are especially relevant due to their diverse structures and electronic features. Here, we benchmarked seventeen density functionals (B3LYP, BP86, CAM-B3LYP, M06, M06L, PBE, PBE0, r

Indexed as

dispersion correctionsDLPNO‐CCSD(T)KS‐DFTmanganese(I)rhenium(I)

Identifiers

PMID41069255
PMCPMC12511928

What OpenQuestion holds

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LicenceCC BY
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Registered trials

None linked

Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.